S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate

C16H27N3O3S — CID 141287031

IUPACS-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate
SMILESCCOc1nc(CC)c(CNC(=O)[C@H](CC(C)C)SC(C)=O)[nH]1
InChIInChI=1S/C16H27N3O3S/c1-6-12-13(19-16(18-12)22-7-2)9-17-15(21)14(8-10(3)4)23-11(5)20/h10,14H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t14-/m0/s1
InChIKeyKFZZMUYVXXFMHW-AWEZNQCLSA-N
MW341.48 g/mol
LogP2.68
Rot. Bonds9

About S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate

S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate (PubChem CID 141287031) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate
PubChem CID141287031
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC NameS-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate
SMILESCCOc1nc(CC)c(CNC(=O)[C@H](CC(C)C)SC(C)=O)[nH]1
InChIInChI=1S/C16H27N3O3S/c1-6-12-13(19-16(18-12)22-7-2)9-17-15(21)14(8-10(3)4)23-11(5)20/h10,14H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t14-/m0/s1
InChIKeyKFZZMUYVXXFMHW-AWEZNQCLSA-N
XLogP2.68
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate?
The IUPAC name of S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate (CID 141287031) is S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate is CCOc1nc(CC)c(CNC(=O)[C@H](CC(C)C)SC(C)=O)[nH]1.
What is the InChIKey of S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate?
The InChIKey is KFZZMUYVXXFMHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-6-12-13(19-16(18-12)22-7-2)9-17-15(21)14(8-10(3)4)23-11(5)20/h10,14H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t14-/m0/s1.
What are the key properties of S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate?
S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate has a molecular weight of 341.48 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[(2-ethoxy-4-ethyl-1H-imidazol-5-yl)methylamino]-4-methyl-1-oxopentan-2-yl] ethanethioate is sourced from PubChem (CID 141287031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).